(1-methyl-4,5-dihydrothieno[2,3-g]indazol-3-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone

C22H21N3OS — CID 20948571

IUPAC(1-methyl-4,5-dihydrothieno[2,3-g]indazol-3-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCn1nc(C(=O)N2CC=C(c3ccccc3)CC2)c2c1-c1ccsc1CC2
InChIInChI=1S/C22H21N3OS/c1-24-21-17-11-14-27-19(17)8-7-18(21)20(23-24)22(26)25-12-9-16(10-13-25)15-5-3-2-4-6-15/h2-6,9,11,14H,7-8,10,12-13H2,1H3
InChIKeyIYGUHMWUAKTBJM-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.18
Rot. Bonds2

About (1-methyl-4,5-dihydrothieno[2,3-g]indazol-3-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone

(1-methyl-4,5-dihydrothieno[2,3-g]indazol-3-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 20948571) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is (1-methyl-4,5-dihydrothieno[2,3-g]indazol-3-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name(1-methyl-4,5-dihydrothieno[2,3-g]indazol-3-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID20948571
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name(1-methyl-4,5-dihydrothieno[2,3-g]indazol-3-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCn1nc(C(=O)N2CC=C(c3ccccc3)CC2)c2c1-c1ccsc1CC2
InChIInChI=1S/C22H21N3OS/c1-24-21-17-11-14-27-19(17)8-7-18(21)20(23-24)22(26)25-12-9-16(10-13-25)15-5-3-2-4-6-15/h2-6,9,11,14H,7-8,10,12-13H2,1H3
InChIKeyIYGUHMWUAKTBJM-UHFFFAOYSA-N
XLogP4.18
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-4,5-dihydrothieno[2,3-g]indazol-3-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of (1-methyl-4,5-dihydrothieno[2,3-g]indazol-3-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 20948571) is (1-methyl-4,5-dihydrothieno[2,3-g]indazol-3-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for (1-methyl-4,5-dihydrothieno[2,3-g]indazol-3-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for (1-methyl-4,5-dihydrothieno[2,3-g]indazol-3-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone is Cn1nc(C(=O)N2CC=C(c3ccccc3)CC2)c2c1-c1ccsc1CC2.
What is the InChIKey of (1-methyl-4,5-dihydrothieno[2,3-g]indazol-3-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is IYGUHMWUAKTBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-24-21-17-11-14-27-19(17)8-7-18(21)20(23-24)22(26)25-12-9-16(10-13-25)15-5-3-2-4-6-15/h2-6,9,11,14H,7-8,10,12-13H2,1H3.
What are the key properties of (1-methyl-4,5-dihydrothieno[2,3-g]indazol-3-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
(1-methyl-4,5-dihydrothieno[2,3-g]indazol-3-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 375.50 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4,5-dihydrothieno[2,3-g]indazol-3-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 20948571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).